FAIRMol

KB_HAT_92

Pose ID 12288 Compound 4017 Pose 87

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T19
T. brucei TR (NADPH binding site) T. brucei NADPH binding site
Ligand KB_HAT_92
PDB2WOV↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
31.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.30, Jaccard 0.22, H-bond role recall 0.20
Burial
90%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.864 kcal/mol/HA) ✓ Good fit quality (FQ -8.57) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Very high strain energy (31.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-28.517
kcal/mol
LE
-0.864
kcal/mol/HA
Fit Quality
-8.57
FQ (Leeson)
HAC
33
heavy atoms
MW
468
Da
LogP
4.60
cLogP
Strain ΔE
31.2 kcal/mol
SASA buried
90%
Lipo contact
78% BSA apolar/total
SASA unbound
740 Ų
Apolar buried
524 Ų

Interaction summary

HB 8 HY 24 PI 2 CLASH 3

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank2.883Score-28.517
Inter norm-0.997Intra norm0.133
Top1000noExcludedno
Contacts18H-bonds8
Artifact reasongeometry warning; 15 clashes; 1 protein clash; high strain Δ 31.2
Residues
ALA365 ARG287 CYS57 GLU202 GLY56 ILE199 LEU334 LYS60 NDP800 PHE182 PHE203 PHE367 PRO336 SER178 SER364 THR335 THR51 VAL55

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name2WOVContacts27
PoseOpen native poseHB0
IFP residues
ALA284 ALA365 ARG222 ARG228 ARG287 ASN223 ASN254 GLN165 GLU202 GLY195 GLY196 GLY197 GLY286 ILE199 ILE285 LEU227 LEU334 LYS60 MET333 NDP800 PHE198 PHE367 PRO167 SER200 TYR221 VAL194 VAL366
Current overlap8Native recall0.30
Jaccard0.22RMSD-
HB strict1Strict recall0.08
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

Protein summary

493 residues
Protein targetT19Atoms7541
Residues493Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
C:NDP800

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
87 2.883426354405867 -0.996843 -28.517 8 18 8 0.30 0.20 - no Current
68 3.4355029665304957 -0.962786 -33.0429 9 22 0 0.00 0.00 - no Open
123 3.7452460748362437 -0.62692 -20.7114 5 14 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -28.517kcal/mol
Ligand efficiency (LE) -0.8642kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.574
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 467.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.60
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 3.39kcal/mol
Minimised FF energy -27.84kcal/mol

SASA & burial

✓ computed
SASA (unbound) 740.4Ų
Total solvent-accessible surface area of free ligand
BSA total 667.8Ų
Buried surface area upon binding
BSA apolar 524.4Ų
Hydrophobic contacts buried
BSA polar 143.4Ų
Polar contacts buried
Fraction buried 90.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3202.1Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1459.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)